N-[(Z)-methoxyiminomethyl]-4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide

C21H20F3N3O3 — CID 136968583

IUPACN-[(Z)-methoxyiminomethyl]-4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide
SMILESCO/N=C\NC(=O)c1ccc(C2=NOC(C)(c3cc(C)cc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C21H20F3N3O3/c1-13-8-16(10-17(9-13)21(22,23)24)20(2)11-18(27-30-20)14-4-6-15(7-5-14)19(28)25-12-26-29-3/h4-10,12H,11H2,1-3H3,(H,25,26,28)
InChIKeyKJANLVSEWOHOBZ-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.37
Rot. Bonds5

About N-[(Z)-methoxyiminomethyl]-4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide

N-[(Z)-methoxyiminomethyl]-4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide (PubChem CID 136968583) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is N-[(Z)-methoxyiminomethyl]-4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-methoxyiminomethyl]-4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide
PubChem CID136968583
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC NameN-[(Z)-methoxyiminomethyl]-4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide
SMILESCO/N=C\NC(=O)c1ccc(C2=NOC(C)(c3cc(C)cc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C21H20F3N3O3/c1-13-8-16(10-17(9-13)21(22,23)24)20(2)11-18(27-30-20)14-4-6-15(7-5-14)19(28)25-12-26-29-3/h4-10,12H,11H2,1-3H3,(H,25,26,28)
InChIKeyKJANLVSEWOHOBZ-UHFFFAOYSA-N
XLogP4.37
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-methoxyiminomethyl]-4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide?
The IUPAC name of N-[(Z)-methoxyiminomethyl]-4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide (CID 136968583) is N-[(Z)-methoxyiminomethyl]-4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide.
What is the SMILES notation for N-[(Z)-methoxyiminomethyl]-4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide?
The canonical SMILES for N-[(Z)-methoxyiminomethyl]-4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide is CO/N=C\NC(=O)c1ccc(C2=NOC(C)(c3cc(C)cc(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of N-[(Z)-methoxyiminomethyl]-4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide?
The InChIKey is KJANLVSEWOHOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-13-8-16(10-17(9-13)21(22,23)24)20(2)11-18(27-30-20)14-4-6-15(7-5-14)19(28)25-12-26-29-3/h4-10,12H,11H2,1-3H3,(H,25,26,28).
What are the key properties of N-[(Z)-methoxyiminomethyl]-4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide?
N-[(Z)-methoxyiminomethyl]-4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide has a molecular weight of 419.40 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-methoxyiminomethyl]-4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide is sourced from PubChem (CID 136968583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).